68023123
  -OEChem-10061700353D

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    4.8229    2.5965   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01533

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XALQAROEPNDIFZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC1=CC=C(O)C=C1C(=O)NC1=CC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN5O3/c1-28(2)20(24)13-3-5-14(6-4-13)21(30)26-18-9-8-16(29)11-17(18)22(31)27-19-10-7-15(23)12-25-19/h3-12,24,29H,1-2H3,(H,26,30)(H,25,27,31)

> <INCHI_KEY>
XALQAROEPNDIFZ-UHFFFAOYSA-N

> <FORMULA>
C22H20ClN5O3

> <MOLECULAR_WEIGHT>
437.88

> <EXACT_MASS>
437.1254672

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39132214955416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-hydroxybenzamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.9346351453049997

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.70062145672188

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.791947583459326

> <JCHEM_PKA_STRONGEST_BASIC>
11.062369428223118

> <JCHEM_POLAR_SURFACE_AREA>
118.41000000000001

> <JCHEM_REFRACTIVITY>
133.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-chloropyridin-2-yl)-2-[4-(N,N-dimethylcarbamimidoyl)benzamido]-5-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$